[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide

C16H28INO2 — CID 3064891

IUPAC[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
SMILESCc1cccc(C)c1OCC(O)C[N+](C)(C)C(C)C.[I-]
InChIInChI=1S/C16H28NO2.HI/c1-12(2)17(5,6)10-15(18)11-19-16-13(3)8-7-9-14(16)4;/h7-9,12,15,18H,10-11H2,1-6H3;1H/q+1;/p-1
InChIKeyCAMDNIPFRHEEIQ-UHFFFAOYSA-M
MW393.31 g/mol
LogP-0.47
Rot. Bonds6

About [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide

[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide (PubChem CID 3064891) has the molecular formula C16H28INO2 and a molecular weight of 393.31 g/mol. Its IUPAC name is [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide.

Molecular Properties

Compound Name[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
PubChem CID3064891
Molecular FormulaC16H28INO2
Molecular Weight393.31 g/mol
Exact Mass393.12
IUPAC Name[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide
SMILESCc1cccc(C)c1OCC(O)C[N+](C)(C)C(C)C.[I-]
InChIInChI=1S/C16H28NO2.HI/c1-12(2)17(5,6)10-15(18)11-19-16-13(3)8-7-9-14(16)4;/h7-9,12,15,18H,10-11H2,1-6H3;1H/q+1;/p-1
InChIKeyCAMDNIPFRHEEIQ-UHFFFAOYSA-M
XLogP-0.47
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium
CID 3064892
1-amino-3-(2,6-dimethylphenoxy)propan-2-ol;chloride;hydrate
CID 53314058
1-(2,6-dimethylphenoxy)-3-[4-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 23739744
1-(2,6-dimethylphenoxy)-3-(2-methylbutylamino)propan-2-ol
CID 62692017
1-(2,6-dimethylphenoxy)-3-[(2,2,3,3-tetramethylcyclopropyl)amino]propan-2-ol
CID 79352285
2-(3-amino-2-hydroxypropoxy)-3-methylphenol
CID 143628110
[(2S)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-[(1R)-1-phenylethyl]azanium
CID 7733701
1-anilino-3-(2,6-dimethylphenoxy)propan-2-ol
CID 60903981
1-[2-(2-hydroxypropoxy)-3-methylphenoxy]propan-2-ol
CID 139797710
1-(cyclopropylamino)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 43090638
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
1-(2,6-dimethylphenoxy)-3-(4,4,4-trifluorobutan-2-ylamino)propan-2-ol
CID 103778824

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide?
The IUPAC name of [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide (CID 3064891) is [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide.
What is the SMILES notation for [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide?
The canonical SMILES for [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide is Cc1cccc(C)c1OCC(O)C[N+](C)(C)C(C)C.[I-].
What is the InChIKey of [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide?
The InChIKey is CAMDNIPFRHEEIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28NO2.HI/c1-12(2)17(5,6)10-15(18)11-19-16-13(3)8-7-9-14(16)4;/h7-9,12,15,18H,10-11H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide?
[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide has a molecular weight of 393.31 g/mol, XLogP of -0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-dimethyl-propan-2-ylazanium iodide is sourced from PubChem (CID 3064891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).